1-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-2-(4-methoxyphenoxy)ethanone;oxalic acid

C22H25ClN2O7 — CID 2878289

IUPAC1-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-2-(4-methoxyphenoxy)ethanone;oxalic acid
SMILESCOc1ccc(OCC(=O)N2CCN(Cc3ccc(Cl)cc3)CC2)cc1.O=C(O)C(=O)O
InChIInChI=1S/C20H23ClN2O3.C2H2O4/c1-25-18-6-8-19(9-7-18)26-15-20(24)23-12-10-22(11-13-23)14-16-2-4-17(21)5-3-16;3-1(4)2(5)6/h2-9H,10-15H2,1H3;(H,3,4)(H,5,6)
InChIKeySZBQIPVFRCGROT-UHFFFAOYSA-N
MW464.90 g/mol
LogP2.23
Rot. Bonds6

About 1-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-2-(4-methoxyphenoxy)ethanone;oxalic acid

1-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-2-(4-methoxyphenoxy)ethanone;oxalic acid (PubChem CID 2878289) has the molecular formula C22H25ClN2O7 and a molecular weight of 464.90 g/mol. Its IUPAC name is 1-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-2-(4-methoxyphenoxy)ethanone;oxalic acid.

Molecular Properties

Compound Name1-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-2-(4-methoxyphenoxy)ethanone;oxalic acid
PubChem CID2878289
Molecular FormulaC22H25ClN2O7
Molecular Weight464.90 g/mol
Exact Mass464.14
IUPAC Name1-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-2-(4-methoxyphenoxy)ethanone;oxalic acid
SMILESCOc1ccc(OCC(=O)N2CCN(Cc3ccc(Cl)cc3)CC2)cc1.O=C(O)C(=O)O
InChIInChI=1S/C20H23ClN2O3.C2H2O4/c1-25-18-6-8-19(9-7-18)26-15-20(24)23-12-10-22(11-13-23)14-16-2-4-17(21)5-3-16;3-1(4)2(5)6/h2-9H,10-15H2,1H3;(H,3,4)(H,5,6)
InChIKeySZBQIPVFRCGROT-UHFFFAOYSA-N
XLogP2.23
TPSA116.61 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.90
LogP ≤ 52.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

2-(4-chlorophenoxy)-1-[4-[(3-methylphenyl)methyl]piperazin-1-yl]ethanone;oxalic acid
CID 17366047
[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-(4-methoxyphenyl)methanone;oxalic acid
CID 17366074
1-[4-[(4-ethoxyphenyl)methyl]piperazin-1-yl]-2-phenoxyethanone;oxalic acid
CID 163329557
1-[4-[(3-bromophenyl)methyl]piperazin-1-yl]-2-(4-chlorophenoxy)ethanone;oxalic acid
CID 90483833
2-(4-chlorophenoxy)-1-[4-(pyridin-4-ylmethyl)piperazin-1-yl]ethanone;hydrochloride
CID 52988489
3-(4-chlorophenoxy)-1-[4-[(4-methoxyphenyl)methyl]-1,4-diazepan-1-yl]propan-1-one
CID 55712977
2-(4-chlorophenoxy)-1-[4-[(2-methylphenyl)methyl]piperazin-1-yl]ethanone;oxalic acid
CID 17366265
2-[4-[2-(4-methoxyphenoxy)acetyl]piperazin-1-yl]-2-oxoacetic acid
CID 2050601
1-[4-[2-(4-chlorophenoxy)acetyl]piperazin-1-yl]-2-methoxyethanone
CID 108536476
1-(4-benzylpiperazin-1-yl)-2-(3,5-dimethoxyphenoxy)ethanone
CID 22264488
1-[4-[2-[4-[(4-methoxyphenyl)methyl]-1,4-diazepan-1-yl]-2-oxoethoxy]phenyl]propan-1-one
CID 46422165
1-[4-[(3,4-dimethoxyphenyl)methyl]piperazin-1-yl]-2-(4-methylphenoxy)ethanone;oxalic acid
CID 52994591

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-2-(4-methoxyphenoxy)ethanone;oxalic acid?
The IUPAC name of 1-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-2-(4-methoxyphenoxy)ethanone;oxalic acid (CID 2878289) is 1-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-2-(4-methoxyphenoxy)ethanone;oxalic acid.
What is the SMILES notation for 1-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-2-(4-methoxyphenoxy)ethanone;oxalic acid?
The canonical SMILES for 1-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-2-(4-methoxyphenoxy)ethanone;oxalic acid is COc1ccc(OCC(=O)N2CCN(Cc3ccc(Cl)cc3)CC2)cc1.O=C(O)C(=O)O.
What is the InChIKey of 1-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-2-(4-methoxyphenoxy)ethanone;oxalic acid?
The InChIKey is SZBQIPVFRCGROT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23ClN2O3.C2H2O4/c1-25-18-6-8-19(9-7-18)26-15-20(24)23-12-10-22(11-13-23)14-16-2-4-17(21)5-3-16;3-1(4)2(5)6/h2-9H,10-15H2,1H3;(H,3,4)(H,5,6).
What are the key properties of 1-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-2-(4-methoxyphenoxy)ethanone;oxalic acid?
1-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-2-(4-methoxyphenoxy)ethanone;oxalic acid has a molecular weight of 464.90 g/mol, XLogP of 2.23, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-2-(4-methoxyphenoxy)ethanone;oxalic acid is sourced from PubChem (CID 2878289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).